1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 734459
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(cc(cc1)OCC=C)OCC=C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-3-11-23-17-6-5-16(18(13-17)24-12-4-2)14-21-9-7-15(8-10-21)19(20)22/h3-6,13,15H,1-2,7-12,14H2,(H2,20,22)
• InChIKey: IAARHIXJQGKSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2,4-bis(allyloxy)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.863389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16683403
• LogD (pH = 7.4): 1.6002483
• Log P: 2.3279676
• 摩尔折射率: 96.0566 cm^3
• 极化性: 37.139473 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 9